Chemoinformaics analysis of Kaempferol 3,7-di-O-glucoside


Molecular Weight 610.521 nRot 7
Heavy Atom Molecular Weight 580.281 nRig 30
Exact Molecular Weight 610.153 nRing 5
Solubility: LogS -3.632 nHRing 3
Solubility: LogP -0.566 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 73 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 16 No. of Arom Bond 17
nHA 16 APOL 77.9258
nHD 10 BPOL 39.6442
QED 0.13
Synth 4.663
Natural Product Likeliness 1.565
NR-PPAR-gamma 0.133
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 0.978
HIA 0.824
CACO-2 -6.491
MDCK 0.0000372
BBB 0.142
PPB 0.7765
VDSS 0.657
FU 0.154549
CYP1A2-inh 0.099
CYP1A2-sub 0.016
CYP2c19-inh 0.012
CYP2c19-sub 0.059
CYP2c9-inh 0.002
CYP2c9-sub 0.106
CYP2d6-inh 0.028
CYP2d6-sub 0.131
CYP3a4-inh 0.012
CYP3a4-sub 0.004
CL 1.13
T12 0.761
hERG 0.368
Ames 0.707
ROA 0.032
SkinSen 0.15
Carcinogencity 0.089
EI 0.034
Respiratory 0.007
NR-Aromatase 0.741
Antiviral Yes
Prediction 0.795319